2-ethyl-6-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]benzimidazole

C20H24N2S — CID 122190779

IUPAC2-ethyl-6-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]benzimidazole
SMILESCCc1nc2ccc(C)cc2n1CCCSc1ccc(C)cc1
InChIInChI=1S/C20H24N2S/c1-4-20-21-18-11-8-16(3)14-19(18)22(20)12-5-13-23-17-9-6-15(2)7-10-17/h6-11,14H,4-5,12-13H2,1-3H3
InChIKeyMUKOILCTEXWORZ-UHFFFAOYSA-N
MW324.49 g/mol
LogP5.40
Rot. Bonds6

About 2-ethyl-6-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]benzimidazole

2-ethyl-6-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]benzimidazole (PubChem CID 122190779) has the molecular formula C20H24N2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 2-ethyl-6-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]benzimidazole.

Molecular Properties

Compound Name2-ethyl-6-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]benzimidazole
PubChem CID122190779
Molecular FormulaC20H24N2S
Molecular Weight324.49 g/mol
Exact Mass324.17
IUPAC Name2-ethyl-6-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]benzimidazole
SMILESCCc1nc2ccc(C)cc2n1CCCSc1ccc(C)cc1
InChIInChI=1S/C20H24N2S/c1-4-20-21-18-11-8-16(3)14-19(18)22(20)12-5-13-23-17-9-6-15(2)7-10-17/h6-11,14H,4-5,12-13H2,1-3H3
InChIKeyMUKOILCTEXWORZ-UHFFFAOYSA-N
XLogP5.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.49
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]benzimidazole?
The IUPAC name of 2-ethyl-6-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]benzimidazole (CID 122190779) is 2-ethyl-6-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]benzimidazole.
What is the SMILES notation for 2-ethyl-6-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]benzimidazole?
The canonical SMILES for 2-ethyl-6-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]benzimidazole is CCc1nc2ccc(C)cc2n1CCCSc1ccc(C)cc1.
What is the InChIKey of 2-ethyl-6-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]benzimidazole?
The InChIKey is MUKOILCTEXWORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2S/c1-4-20-21-18-11-8-16(3)14-19(18)22(20)12-5-13-23-17-9-6-15(2)7-10-17/h6-11,14H,4-5,12-13H2,1-3H3.
What are the key properties of 2-ethyl-6-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]benzimidazole?
2-ethyl-6-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]benzimidazole has a molecular weight of 324.49 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]benzimidazole is sourced from PubChem (CID 122190779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).